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Theoretical Study of the Reactions M + +CH 3 F (M=Ge, As, Se, Sb)
Author(s) -
Méndez Oscar,
Colmenares Fernando
Publication year - 2010
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201000046
Subject(s) - chemistry , ion , fluorine , asymptote , computational chemistry , halogen , molecule , organic chemistry , alkyl , geometry , mathematics
CASSCF–MRMP2 calculations have been carried out to analyze the reactions of the methyl fluoride molecule with the atomic ions Ge + , As + , Se + and Sb + . For these interactions, potential energy curves for the low‐lying electronic states were calculated for different approaching modes of the fragments. Particularly, those channels leading to CH and CF oxidative addition products, H 2 FCMH + and H 3 CMF + , respectively were explored, as well as the paths which evolve to the abstraction (MF + +CH 3 ) and the elimination (CH 2 M + +HF) asymptotes. For the reaction Ge + +CH 3 F the only favorable channel leads to fluorine abstraction by the ion. As + and Sb + can react with CH 3 F along pathways yielding stable addition products. However, a viable path joining the oxidative addition product H 3 CMF + with the elimination asymptote CH 2 M + +HF was found for the reaction of the fluorocarbon compound with As + . No favorable channels were detected for the interaction of fluoromethane with Se + . The results discussed herein allow rationalizing some of the experimental data found for these interactions through gas‐phase mass spectrometry.